MP2
Moller-Plesset second order pertubration theory.
When the preceding SCF calculation is a HF calculation, a MP2 calculation is performed, giving the MP2 correlation energy. If the preceding SCF calculation is a DFT calculation with a double hybrid functional, the MP2 contribution to the double hybrid is computed, and the total double hybrid energy is printed.
For most purposes, no keywords need to be given, i.e., the following block shall suffice:
$mp2 $end
General keywords
FSS
Same-spin scale factor for scaled MP2 approaches (e.g. SCS-MP2). Default: 1.0.
FOS
Opposite-spin scale factor for scaled MP2 approaches. Default: 1.0.
PCMO
LMO
paircut
nature
Calculate MP2 natural orbitals.
molden